6R09
T. cruzi FPPS in complex with 2-(4-((1H-indol-3-yl)methyl)piperazin-1-yl)benzo[d]thiazole
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-09-13 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.00000 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 58.105, 58.105, 397.072 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 66.179 - 1.280 |
R-factor | 0.21 |
Rwork | 0.209 |
R-free | 0.23190 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4dwg |
RMSD bond length | 0.010 |
RMSD bond angle | 0.930 |
Data reduction software | XDS (20180126) |
Data scaling software | Aimless (0.7.2) |
Phasing software | PHASER (2.8.2) |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 66.179 | 1.300 |
High resolution limit [Å] | 1.278 | 1.278 |
Rmerge | 0.103 | 4.077 |
Rmeas | 0.106 | 4.191 |
Rpim | 0.025 | 0.960 |
Number of reflections | 96670 | 5120 |
<I/σ(I)> | 11.7 | 0.7 |
Completeness [%] | 92.3 | 100 |
Redundancy | 18.6 | 18.6 |
CC(1/2) | 0.998 | 0.462 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293.15 | 80 mM MES: 4 mM ZnSO4: 12.36 % PEG MME 550: 11.57 % glycerol |